56 lines
1.9 KiB
Groff
56 lines
1.9 KiB
Groff
LAMMPS (17 Feb 2022)
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# 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py
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variable x index 5
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variable y index 5
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variable z index 5
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units lj
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atom_style atomic
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
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region box block 0 $x 0 $y 0 $z
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region box block 0 5 0 $y 0 $z
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region box block 0 5 0 5 0 $z
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region box block 0 5 0 5 0 5
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create_box 1 box
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Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 500 atoms
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using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
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create_atoms CPU = 0.001 seconds
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mass 1 1.0
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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mdi engine
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WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
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generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 6 6 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.144 | 3.144 | 3.144 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -6.7733681 0 -6.7733681 -6.2353173
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1 0 -6.7699814 0 -6.7699814 -6.2120481
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2 0 -6.7596844 0 -6.7596844 -6.1418368
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3 0 -6.7420029 0 -6.7420029 -6.0231905
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4 0 -6.7161132 0 -6.7161132 -5.8534999
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5 0 -6.6808361 0 -6.6808361 -5.6291449
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Total wall time: 0:00:01
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